propiconazole_RS_CONF298_water

Title:	propiconazole_RS_CONF298_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206917
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF298_water
Cl	1.547757	2.061095	1.494650
Cl	5.620015	-0.846238	-0.324892
O	-1.017284	-0.946506	-0.693661
O	-0.844674	0.350058	1.111891
N	-2.064014	1.589786	-1.214240
N	-2.800347	2.258933	-0.323794
N	-4.101858	1.419365	-1.949267
C	-0.343147	0.164041	-0.172210
C	-1.655908	-1.670681	0.364923
C	-1.133822	-0.945099	1.604559
C	-3.166400	-1.628744	0.181573
C	-0.652025	1.380158	-1.050997
C	1.166755	-0.083329	-0.166443
C	-3.909547	-2.756307	0.893091
C	2.067693	0.715763	0.536297
C	1.698111	-1.121010	-0.926673
C	-3.750433	-2.796990	2.406453
C	3.435108	0.486425	0.496541
C	3.058261	-1.372025	-0.986694
C	-2.853463	1.085351	-2.163225
C	3.917557	-0.560724	-0.267959
C	-4.007390	2.128569	-0.808315
H	-1.302563	-2.706011	0.335245
H	-1.864263	-0.848632	2.405138
H	-0.237057	-1.427992	2.008780
H	-3.380770	-1.704431	-0.887211
H	-3.551712	-0.656535	0.508624
H	-0.216186	1.224247	-2.036930
H	-0.207404	2.282687	-0.637658
H	-3.589758	-3.713818	0.471728
H	-4.970656	-2.662129	0.651572
H	1.033798	-1.757045	-1.493290
H	-4.389828	-3.567649	2.838498
H	-2.727974	-3.027316	2.711170
H	-4.029805	-1.847030	2.866275
H	4.110047	1.120633	1.054039
H	3.434556	-2.187614	-1.587738
H	-2.477989	0.508660	-2.993290
H	-4.860621	2.574900	-0.322208

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.731673
Cl2	C21	1.727172
O3	C9	1.432784
O3	C8	1.399888
O4	C10	1.415542
O4	C8	1.391060
N5	C12	1.436769
N5	N6	1.335230
N5	C20	1.333513
N6	C22	1.307176
N7	C22	1.346724
N7	C20	1.309898
C8	C12	1.531866
C8	C13	1.530042
C9	C10	1.528313
C9	C11	1.522157
C9	H23	1.094368
C10	H25	1.095795
C10	H24	1.088015
C11	C14	1.526409
C11	H27	1.095727
C11	H26	1.092695
C12	H28	1.089187
C12	H29	1.087702
C13	C15	1.394303
C13	C16	1.391787
C14	C17	1.522247
C14	H30	1.093910
C14	H31	1.092316
C15	C18	1.387083
C16	C19	1.384420
C16	H32	1.080235
C17	H35	1.091746
C17	H34	1.091478
C17	H33	1.090598
C18	C21	1.383379
C18	H36	1.081003
C19	C21	1.383177
C19	H37	1.080758
C20	H38	1.078221
C22	H39	1.078663

Solvation input


CPCM Dielectric	-0.02932196Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1817.03389730	Eh
Nuclear Repulsion	2167.08382672	Eh
Electronic Energy	-3984.11772403	Eh
One Electron Energy	-6799.65223476	Eh
Two Electron Energy	2815.53451073	Eh
Potential Energy	-3628.96416120	Eh
Kinetic Energy	1811.93026390	Eh
Virial Ratio	2.00281668
Dispersion correction	-0.022482460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.95019	37.80027	0.85008
y	-19.06284	17.28945	-1.77339
z	3.76853	-4.03801	-0.26948
μ [Debye]			5.04543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0338973	Eh
Final Single Point Energy	-1817.05637976
CPCM Dielectric	-0.02932196	Eh
Nuclear Repulsion	2167.08382672	Eh
Dispersion correction	-0.022482460	Eh

Report data

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